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PUBCHEM-ZINC02556596

 MMsINC code: MMs02900491
Type: Neutral
Formula: C8H14N2O4
SMILES:   OC(=O)CNC(=O)C(NC=O)C(C)C
InChI:   InChI=1/C8H14N2O4/c1-5(2)7(10-4-11)8(14)9-3-6(12)13/h4-5,7H,3H2,1-2H3,(H,9,14)(H,10,11)(H,12,13)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=36.0106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.21 g/mol  logS: -0.55855  SlogP: -1.0422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132496  Sterimol/B1: 2.5252  Sterimol/B2: 2.69769  Sterimol/B3: 4.03212
  Sterimol/B4: 5.03415  Sterimol/L: 12.5182 
 
 Surface and Volume Properties
  Accessible surface: 396.625  Positive charged surface: 266.275  Negative charged surface: 130.35  Volume: 186.25
  Hydrophobic surface: 155.077  Hydrophilic surface: 241.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02900492
PUBCHEM-ZINC02556596